{"publisher":"Wiley","user_id":"16199","page":"1968-1973","title":"First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon","publication_identifier":{"issn":["1862-6351"]},"intvolume":"         9","date_updated":"2025-12-16T11:28:58Z","abstract":[{"lang":"eng","text":"Results of atomistic simulations aimed at understanding precipitation of the highly attractive wide band gap\r\nsemiconductor material silicon carbide in silicon are presented. The study involves a systematic investigation of\r\nintrinsic and carbon-related defects as well as defect combinations and defect migration by both, quantummechanical\r\nfirst-principles as well as empirical potential methods. Comparing formation and activation energies,\r\nground-state structures of defects and defect combinations as well as energetically favorable agglomeration of\r\ndefects are predicted. Moreover, accurate ab initio calculations unveil limitations of the analytical method based\r\non a Tersoff-like bond order potential. A work-around is proposed in order to subsequently apply the highly efficient technique on large structures not accessible by first-principles methods. The outcome of both types of simulation provides a basic microscopic understanding of defect formation and structural evolution particularly at non-equilibrium conditions strongly deviated from the ground state as commonly found in SiC growth processes. A possible precipitation mechanism, which conforms well to experimental findings and clarifies contradictory views present in the literature is outlined."}],"publication_status":"published","article_type":"original","publication":"physica status solidi (c)","ddc":["530"],"issue":"10-11","file_date_updated":"2018-08-27T12:19:56Z","year":"2012","_id":"4136","citation":{"mla":"Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” <i>Physica Status Solidi (c)</i>, vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:<a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>.","ieee":"F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. K. N. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” <i>physica status solidi (c)</i>, vol. 9, no. 10–11, pp. 1968–1973, 2012, doi: <a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>.","bibtex":"@article{Zirkelbach_Stritzker_Nordlund_Schmidt_Rauls_Lindner_2012, title={First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon}, volume={9}, DOI={<a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>}, number={10–11}, journal={physica status solidi (c)}, publisher={Wiley}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Schmidt, Wolf Gero and Rauls, E. and Lindner, Jörg K. N.}, year={2012}, pages={1968–1973} }","short":"F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N. Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973.","chicago":"Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls, and Jörg K. N. Lindner. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” <i>Physica Status Solidi (c)</i> 9, no. 10–11 (2012): 1968–73. <a href=\"https://doi.org/10.1002/pssc.201200198\">https://doi.org/10.1002/pssc.201200198</a>.","apa":"Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., &#38; Lindner, J. K. N. (2012). First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. <i>Physica Status Solidi (c)</i>, <i>9</i>(10–11), 1968–1973. <a href=\"https://doi.org/10.1002/pssc.201200198\">https://doi.org/10.1002/pssc.201200198</a>","ama":"Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. <i>physica status solidi (c)</i>. 2012;9(10-11):1968-1973. doi:<a href=\"https://doi.org/10.1002/pssc.201200198\">10.1002/pssc.201200198</a>"},"type":"journal_article","volume":9,"has_accepted_license":"1","date_created":"2018-08-27T12:19:26Z","language":[{"iso":"eng"}],"doi":"10.1002/pssc.201200198","file":[{"relation":"main_file","content_type":"application/pdf","date_updated":"2018-08-27T12:19:56Z","file_id":"4137","date_created":"2018-08-27T12:19:56Z","file_name":"First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon.pdf","success":1,"access_level":"closed","file_size":283206,"creator":"hclaudia"}],"department":[{"_id":"15"},{"_id":"286"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"author":[{"first_name":"F.","full_name":"Zirkelbach, F.","last_name":"Zirkelbach"},{"first_name":"B.","full_name":"Stritzker, B.","last_name":"Stritzker"},{"full_name":"Nordlund, K.","last_name":"Nordlund","first_name":"K."},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"last_name":"Lindner","full_name":"Lindner, Jörg K. N.","first_name":"Jörg K. N.","id":"20797"}],"status":"public"}